dicyclohexyl (Z)-but-2-enedioate

C16H24O4 — CID 5354318

IUPACdicyclohexyl (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C16H24O4/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14/h11-14H,1-10H2/b12-11-
InChIKeyBLKQQTCUGZJWLN-QXMHVHEDSA-N
MW280.36 g/mol
LogP3.29
Rot. Bonds4

About dicyclohexyl (Z)-but-2-enedioate

dicyclohexyl (Z)-but-2-enedioate (PubChem CID 5354318) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is dicyclohexyl (Z)-but-2-enedioate.

Molecular Properties

Compound Namedicyclohexyl (Z)-but-2-enedioate
PubChem CID5354318
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namedicyclohexyl (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C16H24O4/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14/h11-14H,1-10H2/b12-11-
InChIKeyBLKQQTCUGZJWLN-QXMHVHEDSA-N
XLogP3.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Dihexyl fumarate
CID 5271574
Monocyclohexyl fumarate
CID 5717084
Cyclohexyl crotonate
CID 5366040
Dihexyl maleate
CID 5271573
Dicyclohexyl but-2-enedioate
CID 73952
Dihexyl but-2-enedioate
CID 29467
Dicyclohexyl fumarate
CID 5927300
Fumaric acid, cyclohexyl ethyl ester
CID 15257165
1-Cyclohexyl (2Z)-2-butenedioate
CID 6913007
Fumaric acid, di(2-hexyl) ester
CID 21072086
Fumaric acid, di(3-hexyl) ester
CID 87334648
Cyclohexyl isopropyl fumarate
CID 68672121

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl (Z)-but-2-enedioate?
The IUPAC name of dicyclohexyl (Z)-but-2-enedioate (CID 5354318) is dicyclohexyl (Z)-but-2-enedioate.
What is the SMILES notation for dicyclohexyl (Z)-but-2-enedioate?
The canonical SMILES for dicyclohexyl (Z)-but-2-enedioate is O=C(/C=C\C(=O)OC1CCCCC1)OC1CCCCC1.
What is the InChIKey of dicyclohexyl (Z)-but-2-enedioate?
The InChIKey is BLKQQTCUGZJWLN-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H24O4/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14/h11-14H,1-10H2/b12-11-.
What are the key properties of dicyclohexyl (Z)-but-2-enedioate?
dicyclohexyl (Z)-but-2-enedioate has a molecular weight of 280.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl (Z)-but-2-enedioate is sourced from PubChem (CID 5354318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).